MultiScale Simulation Strategy | The Meta Lab
kentech.ac.kr
MultiScale Simulation Strategy | The Meta Lab
The fundamental properties of materials are determined by electronic interaction between atoms. The advancement of density functional theory (DFT) has enabled the electronic structure calculations, but DFT cannot directly calculate the observable properties (e.g. conversion, and selectivity) as the time and length scale of the observable ...
2022年12月26日
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